N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 554082
• Molecular Formular: C17H19ClN2O3S
• Molecular Mass: 366.86236
• Monoisotopic Mass: 366.08049116
• SMILES: s1c(c(nc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C)Cl
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H19ClN2O3S/c1-10-16(18)24-14(20-10)6-7-19-17(21)12-8-11-4-3-5-13(22-2)15(11)23-9-12/h3-5,12H,6-9H2,1-2H3,(H,19,21)
• InChIKey: IXPNHQGQYLPQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5325747
• LogD (pH = 7.4): 2.5326014
• Log P: 2.5326018
• Molar Refractivity: 92.1034 cm^3
• Polarizability: 36.18936 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.267321
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -4.44
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1